(7,8,8-Tribromo-6-oxooct-7-en-3-yl) acetate
| Internal ID | ad1212ad-f0d2-4c0b-a22f-5c4ac9a0b947 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated ketones > Alpha-branched alpha,beta-unsaturated ketones |
| IUPAC Name | (7,8,8-tribromo-6-oxooct-7-en-3-yl) acetate |
| SMILES (Canonical) | CCC(CCC(=O)C(=C(Br)Br)Br)OC(=O)C |
| SMILES (Isomeric) | CCC(CCC(=O)C(=C(Br)Br)Br)OC(=O)C |
| InChI | InChI=1S/C10H13Br3O3/c1-3-7(16-6(2)14)4-5-8(15)9(11)10(12)13/h7H,3-5H2,1-2H3 |
| InChI Key | ICHOPLKOJHEXIT-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C10H13Br3O3 |
| Molecular Weight | 420.92 g/mol |
| Exact Mass | 419.83943 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 4.03 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9928 | 99.28% |
| Caco-2 | + | 0.7529 | 75.29% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7649 | 76.49% |
| OATP2B1 inhibitior | - | 0.8475 | 84.75% |
| OATP1B1 inhibitior | + | 0.9168 | 91.68% |
| OATP1B3 inhibitior | + | 0.9451 | 94.51% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7756 | 77.56% |
| P-glycoprotein inhibitior | - | 0.9572 | 95.72% |
| P-glycoprotein substrate | - | 0.9006 | 90.06% |
| CYP3A4 substrate | - | 0.5534 | 55.34% |
| CYP2C9 substrate | - | 0.5947 | 59.47% |
| CYP2D6 substrate | - | 0.8710 | 87.10% |
| CYP3A4 inhibition | - | 0.8091 | 80.91% |
| CYP2C9 inhibition | - | 0.7722 | 77.22% |
| CYP2C19 inhibition | - | 0.7656 | 76.56% |
| CYP2D6 inhibition | - | 0.9110 | 91.10% |
| CYP1A2 inhibition | - | 0.6475 | 64.75% |
| CYP2C8 inhibition | - | 0.9294 | 92.94% |
| CYP inhibitory promiscuity | - | 0.6896 | 68.96% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5704 | 57.04% |
| Carcinogenicity (trinary) | Non-required | 0.5677 | 56.77% |
| Eye corrosion | + | 0.5924 | 59.24% |
| Eye irritation | + | 0.6732 | 67.32% |
| Skin irritation | - | 0.6191 | 61.91% |
| Skin corrosion | - | 0.8932 | 89.32% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3942 | 39.42% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.5907 | 59.07% |
| skin sensitisation | + | 0.5469 | 54.69% |
| Respiratory toxicity | - | 0.8222 | 82.22% |
| Reproductive toxicity | - | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.5565 | 55.65% |
| Acute Oral Toxicity (c) | III | 0.8326 | 83.26% |
| Estrogen receptor binding | + | 0.5527 | 55.27% |
| Androgen receptor binding | - | 0.8485 | 84.85% |
| Thyroid receptor binding | - | 0.6442 | 64.42% |
| Glucocorticoid receptor binding | - | 0.5795 | 57.95% |
| Aromatase binding | - | 0.7142 | 71.42% |
| PPAR gamma | - | 0.5992 | 59.92% |
| Honey bee toxicity | - | 0.9159 | 91.59% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5706 | 57.06% |
| Fish aquatic toxicity | + | 0.9821 | 98.21% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.84% | 96.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 94.72% | 95.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.27% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.36% | 97.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.07% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.10% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.90% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.90% | 96.95% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.44% | 98.75% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.49% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.28% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 15674300 |
| LOTUS | LTS0073671 |
| wikiData | Q105110984 |